116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.107500 0.000000 0.000000 }, { 2.471239 12.259405 0.000000 }, { -2.471261 -4.595442 11.365510 }] Cu 7.712179 8.686950 1.974303 0.737320 Cu 8.514029 7.615120 4.219787 0.734924 Cu 1.395301 -1.425958 8.793609 0.737202 Cu 0.593447 1.057574 8.641652 0.734785 H 6.127493 11.133995 0.967205 0.087243 H 2.448142 7.291759 10.551739 0.124734 H 3.233640 3.858673 8.700298 0.121436 H 4.509015 3.230210 10.506277 0.090743 H 9.387458 8.612747 6.987516 0.093414 H 1.533708 8.015090 8.817363 0.123829 H 2.050451 4.381132 7.144360 0.131046 H 0.786988 5.107979 5.349746 0.092675 H 4.899999 5.084731 3.733570 0.084386 H 3.877786 6.730366 1.607083 0.108136 H 3.247058 5.321830 2.034426 0.103317 H 5.304615 4.254395 1.415006 0.124130 H 5.857041 5.667363 0.906968 0.142606 H 4.065966 6.749949 5.203130 0.143242 H 3.446630 7.549215 3.963153 0.155206 H 2.863600 6.112630 4.359810 0.151559 H 3.141664 9.596574 2.301516 0.102099 H 1.389764 -1.202919 4.012025 0.101913 H 3.194784 9.726741 4.596212 0.102553 H 7.814321 -1.295163 5.013326 0.140474 H -0.551884 0.032297 4.516654 0.124592 H 0.812725 -0.387256 1.821891 0.145733 H 2.174705 11.151610 0.920606 0.141433 H 8.369117 -0.214955 2.171949 0.144414 H 2.979984 -3.276900 10.684716 0.087246 H 6.659317 7.049049 10.715403 0.124735 H 5.873829 6.619497 6.838627 0.121437 H 4.598451 8.529374 6.932961 0.090742 H -0.279992 3.249535 10.604021 0.093412 H 7.573755 5.169992 10.735861 0.123833 H 7.057022 4.981165 6.739747 0.131046 H 8.320488 3.044945 6.740884 0.092679 H 4.207482 1.555326 6.113508 0.084390 H 5.229698 -1.032976 6.842037 0.108145 H 5.860428 -0.108802 5.696394 0.103316 H 3.802873 -0.282930 4.474601 0.124122 H 3.250446 -1.283576 5.594104 0.142607 H 5.041508 2.293527 8.208171 0.143243 H 5.660846 0.844357 8.484353 0.155207 H 6.243878 1.750596 7.301204 0.151570 H 5.965812 -1.463577 9.759563 0.102115 H 7.717727 4.170406 0.388700 0.101912 H 5.912687 0.615011 10.740407 0.102552 H 1.293168 5.133276 0.678521 0.140479 H 9.659371 4.175219 1.723011 0.124581 H 8.294771 1.834213 0.323917 0.145743 H 6.932772 -3.326704 10.683579 0.141437 H 0.738378 2.094159 0.614874 0.144409 C 6.062626 10.575761 0.201170 0.096487 C 2.851138 6.432062 10.513097 -0.187046 C 2.691293 5.663067 9.416325 0.107349 C 3.319322 4.448317 9.440193 -0.183153 C 4.073154 4.073508 10.527872 0.100297 C 0.634923 7.731761 7.022749 0.112704 C 1.379387 7.380708 8.127476 -0.185621 C 1.902296 6.106205 8.226356 0.099651 C 1.683596 5.256301 7.147769 -0.190050 C 0.927470 5.699766 6.078275 0.084934 C 5.968492 6.837462 3.376693 0.605850 C 4.685118 5.994168 3.373283 -0.045305 C 4.091911 5.833803 1.971916 -0.175698 C 5.038916 5.122144 1.018350 -0.321660 C 1.955200 0.281296 11.038183 0.656724 C 3.674312 6.661690 4.308665 -0.452898 C 10.265111 9.466090 2.787960 0.597405 C 2.477288 10.220491 2.714084 -0.042970 C 0.533982 -1.690368 4.110905 -0.183769 C -0.414360 -0.841129 4.963432 -0.316550 C 0.097184 -0.595543 6.381734 0.654205 C 2.411401 11.426460 1.831438 -0.464467 C 3.044854 -3.777826 9.880038 0.096484 C 6.256322 7.335481 9.903905 -0.187049 C 6.416172 6.606938 8.779856 0.107348 C 5.788145 7.084415 7.662627 -0.183155 C 5.034310 8.233284 7.722864 0.100303 C -0.634955 3.612437 9.800479 0.112716 C 7.728078 4.768206 9.889130 -0.185641 C 7.205171 5.337624 8.744623 0.099656 C 7.423875 4.656269 7.552381 -0.190049 C 8.180004 3.498523 7.562610 0.084924 C 3.138986 0.567459 7.604663 0.605859 C 4.422362 0.880407 6.821579 -0.045281 C 5.015573 -0.358668 6.147604 -0.175710 C 4.068573 -0.975940 5.130391 -0.321675 C 7.152270 10.127898 4.398452 0.656736 C 5.433165 1.497365 7.791057 -0.452900 C -1.157636 -0.963689 9.820937 0.597396 C 6.630186 -1.314966 10.492639 -0.042956 C 8.573511 4.444796 -0.026141 -0.183770 C 9.521849 4.916824 1.080746 -0.316573 C 9.010300 6.139654 1.840076 0.654220 C 6.696074 -2.585312 11.279814 -0.464469 N 6.692993 9.425374 0.229583 -0.219239 N 9.489531 6.926155 6.013491 -0.227369 N 2.414489 -3.320261 8.824182 -0.219234 N -0.382059 2.978750 8.675294 -0.227344 O 6.080210 7.710204 2.488933 -0.525459 O 6.830158 6.569492 4.265021 -0.541176 O 1.956681 -0.926722 10.616068 -0.553619 O 1.492303 1.244872 10.385121 -0.531124 O 9.478916 9.543256 1.798478 -0.525351 O 10.066987 8.766902 3.811651 -0.527368 O 0.702166 -1.548483 6.943304 -0.533171 O -0.138130 0.522304 6.882839 -0.535605 O 3.027270 -0.582718 8.080991 -0.525429 O 2.277319 1.491464 7.689222 -0.541144 O 7.150792 10.189387 3.120287 -0.553655 O 7.615167 9.161257 5.046968 -0.531157 O -0.371438 -1.909949 9.521570 -0.525315 O -0.959512 0.247451 9.556462 -0.527327 O 8.405318 7.017487 1.167124 -0.533215 O 9.245611 6.185196 3.064255 -0.535633 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 7.712179 8.686950 1.974303 0.737320 64.474928 0.12209717E+04 0.34675668E+05 13.970157 12.197273 1.065493 2.239494 0.993082 43.160173 108.786929 0.471993 0.456932 -1.114276 -0.029271 0.035817 -0.066843 0.081288 0.045509 -0.104447 0.125090 -0.002057 -0.405028 -0.237200 0.108538 0.128663 15.552295 17.259813 1.103382 0.781684 13.701368 0.715811 15.695703 -0.005909 2 Cu 8.514029 7.615120 4.219787 0.734924 64.444711 0.12215241E+04 0.34705330E+05 14.034102 12.254525 1.074409 2.241905 0.993178 43.197882 109.006980 0.467616 0.461023 -1.111473 0.024334 -0.034865 0.069901 0.081816 0.043130 -0.098456 0.118472 -0.005789 -0.436925 -0.234983 0.107813 0.127170 15.664472 17.401666 0.740925 0.784538 13.645487 0.666316 15.946263 0.005894 3 Cu 1.395301 -1.425958 8.793609 0.737202 64.478404 0.12210541E+04 0.34678946E+05 13.971546 12.198443 1.065003 2.239324 0.993079 43.162009 108.796646 0.471922 0.456988 -1.114230 0.029282 -0.075399 0.008148 0.081295 0.113905 -0.003032 0.019205 0.259856 0.380733 -0.237239 0.108539 0.128700 15.553892 17.261514 -0.311280 -1.316107 14.919708 1.207883 14.480455 -0.000504 4 Cu 0.593447 1.057574 8.641652 0.734785 64.449545 0.12216400E+04 0.34709700E+05 14.035520 12.255735 1.073975 2.241748 0.993175 43.200665 109.018299 0.467554 0.461070 -1.111437 -0.024346 0.077861 -0.006113 0.081807 0.107387 -0.003063 0.008264 0.266680 0.380759 -0.234881 0.107745 0.127135 15.666094 17.403396 -0.449847 -0.981087 15.161662 1.278797 14.433223 0.000123 5 H 6.127493 11.133995 0.967205 0.087243 1.252423 0.93398525E+01 0.94404277E+02 1.852616 1.736288 -0.988346 2.392741 0.998117 3.549889 9.774093 0.500633 1.210417 -0.725768 0.003137 0.025967 0.036783 0.045134 -0.007399 0.004460 0.008646 -0.019360 -0.005752 -0.015360 -0.000622 0.015981 1.883479 1.533840 0.012866 0.109406 1.719138 0.372556 2.397459 0.000007 6 H 2.448142 7.291759 10.551739 0.124734 1.019329 0.74143192E+01 0.72132369E+02 1.735107 1.639871 -1.046900 2.388372 0.996463 3.600688 10.366505 0.462879 1.360127 -0.691293 -0.011910 0.032544 0.000168 0.034656 -0.006534 0.006299 0.006328 -0.018116 0.005708 -0.015812 0.003471 0.012340 1.771481 1.639248 -0.414423 0.042219 2.159373 -0.076920 1.515821 0.000002 7 H 3.233640 3.858673 8.700298 0.121436 1.010421 0.74766310E+01 0.73062657E+02 1.729646 1.649296 -1.277897 2.272477 0.994499 3.757922 10.926927 0.459403 1.364341 -0.689135 -0.007775 -0.022046 -0.025412 0.034529 -0.004629 0.003030 0.003266 -0.010103 0.023306 -0.011578 0.002394 0.009184 1.749921 1.488865 -0.035295 0.160460 1.869616 0.349803 1.891284 -0.000004 8 H 4.509015 3.230210 10.506277 0.090743 1.031687 0.73543697E+01 0.71332414E+02 1.736562 1.621250 -1.007967 2.389284 0.997091 3.712998 10.638703 0.471171 1.340251 -0.694539 0.017908 -0.042545 0.001102 0.046173 -0.007015 0.004499 0.007106 -0.017926 -0.010053 -0.014127 -0.000619 0.014746 1.788924 1.645620 -0.457010 0.056252 2.229808 -0.043128 1.491342 -0.000001 9 H 9.387458 8.612747 6.987516 0.093414 1.043425 0.75124166E+01 0.72843401E+02 1.718395 1.616136 -0.907652 2.441284 0.998263 3.563848 10.024189 0.484494 1.303790 -0.703284 -0.013908 0.044958 -0.002010 0.047103 -0.005286 0.003835 0.006690 -0.024467 -0.001130 -0.015069 -0.000642 0.015711 1.758797 1.559461 -0.369317 0.097219 2.238186 -0.118044 1.478743 -0.000003 10 H 1.533708 8.015090 8.817363 0.123829 0.951399 0.68675206E+01 0.66069642E+02 1.692183 1.603138 -1.355773 2.233883 0.993773 3.849654 11.312146 0.453660 1.403373 -0.680461 0.008839 0.024380 0.021067 0.033412 -0.005327 0.007637 0.001260 -0.007572 0.009167 -0.011799 0.003616 0.008183 1.722270 1.421382 0.036471 0.147678 1.875720 0.374430 1.869708 0.000000 11 H 2.050451 4.381132 7.144360 0.131046 1.033582 0.75655044E+01 0.73585236E+02 1.715373 1.629649 -1.115001 2.358174 0.996189 3.513767 9.941711 0.478379 1.316380 -0.700664 0.012784 -0.034371 -0.001241 0.036693 -0.006004 0.004252 0.006532 -0.010532 0.008609 -0.012424 0.002348 0.010076 1.747495 1.575325 -0.313947 0.113889 2.167494 -0.138796 1.499665 -0.000007 12 H 0.786988 5.107979 5.349746 0.092675 1.229047 0.92033509E+01 0.92708629E+02 1.833230 1.726994 -0.989853 2.399825 0.997665 3.514123 9.667969 0.500339 1.215254 -0.724843 -0.006900 -0.031839 -0.036041 0.048583 -0.007382 0.007849 0.010917 -0.021127 -0.014580 -0.019516 0.000873 0.018643 1.864568 1.551963 0.118690 0.144719 1.760705 0.326035 2.281037 -0.000008 13 H 4.899999 5.084731 3.733570 0.084386 1.200404 0.98128958E+01 0.99145027E+02 1.715393 1.708343 -0.792464 2.473717 0.998441 3.472629 9.169121 0.543561 1.115280 -0.750288 -0.000021 -0.033612 0.013903 0.036374 -0.000404 -0.000261 -0.001962 -0.007668 -0.000978 -0.003738 -0.001027 0.004764 1.700922 1.495049 -0.102731 0.049112 1.933049 -0.200318 1.674669 -0.000016 14 H 3.877786 6.730366 1.607083 0.108136 1.028035 0.84176177E+01 0.84070761E+02 1.707935 1.713830 -0.984901 2.394091 0.996773 3.729034 10.684615 0.468676 1.308511 -0.701852 0.001026 0.028716 -0.011583 0.030981 -0.007037 -0.003437 -0.004313 -0.011998 0.000005 -0.011429 0.001478 0.009952 1.692890 1.526286 -0.136025 0.071100 1.928067 -0.123101 1.624316 0.000002 15 H 3.247058 5.321830 2.034426 0.103317 1.073930 0.83038119E+01 0.81848389E+02 1.703381 1.659083 -0.670047 2.544229 0.999205 3.494071 9.633094 0.499900 1.243055 -0.717898 -0.022827 -0.018647 0.003739 0.029711 0.005127 -0.003601 0.002011 -0.000978 -0.007090 -0.007289 0.000837 0.006452 1.717707 2.134602 0.362556 0.019517 1.523363 0.077567 1.495156 0.000000 16 H 5.304615 4.254395 1.415006 0.124130 1.161117 0.94115614E+01 0.94712543E+02 1.727082 1.713485 -0.970969 2.406386 0.998130 3.406062 9.166920 0.520272 1.169850 -0.736606 -0.000911 -0.021473 0.012785 0.025008 -0.000858 0.000356 -0.004043 -0.009477 -0.003038 -0.004309 -0.002994 0.007303 1.711869 1.546857 -0.182933 0.042948 1.959918 -0.126970 1.628833 0.000008 17 H 5.857041 5.667363 0.906968 0.142606 0.908046 0.68974037E+01 0.66353644E+02 1.649625 1.611186 -1.197648 2.317133 0.993974 3.700195 10.832332 0.451118 1.411357 -0.680270 0.019536 0.022625 0.001024 0.029910 0.005044 -0.001977 -0.004034 0.006094 0.003432 -0.007338 -0.000269 0.007607 1.667828 2.010753 0.333735 -0.051974 1.563138 0.061946 1.429594 -0.000005 18 H 4.065966 6.749949 5.203130 0.143242 0.939025 0.68566546E+01 0.65395155E+02 1.647992 1.575425 -0.991505 2.411473 0.997367 3.520693 10.025785 0.473106 1.357420 -0.691854 0.011474 0.001207 0.013016 0.017393 -0.001736 0.004739 0.003097 0.001437 0.003944 -0.006383 0.000679 0.005704 1.683969 1.522395 0.046857 0.328959 1.286895 0.084995 2.242618 -0.000003 19 H 3.446630 7.549215 3.963153 0.155206 0.824042 0.61277907E+01 0.57273436E+02 1.555124 1.526541 -1.092161 2.376840 0.996058 3.532581 10.217755 0.459529 1.426081 -0.678014 -0.003823 0.015607 -0.011272 0.019628 -0.000771 -0.001041 -0.002741 -0.005871 -0.000333 -0.003710 -0.000882 0.004592 1.554358 1.373264 -0.223539 0.060519 1.902927 -0.202309 1.386883 -0.000001 20 H 2.863600 6.112630 4.359810 0.151559 1.010305 0.75861149E+01 0.73873726E+02 1.698766 1.633459 -1.132853 2.348440 0.996279 3.522618 9.989394 0.476878 1.318950 -0.699964 -0.013998 -0.010490 -0.005567 0.018357 0.000982 -0.001090 0.003003 -0.005698 -0.023370 -0.008552 0.001122 0.007430 1.725217 2.139599 0.401194 -0.175247 1.527128 -0.062039 1.508924 -0.000004 21 H 3.141664 9.596574 2.301516 0.102099 0.991500 0.77023678E+01 0.74704932E+02 1.627116 1.606722 -0.638139 2.559546 0.999288 3.498246 9.650630 0.502450 1.256864 -0.714015 0.033053 -0.014917 -0.018625 0.040767 -0.005288 -0.002036 0.002924 0.000944 0.002139 -0.005780 -0.001136 0.006915 1.631681 1.683809 -0.278897 -0.177842 1.650323 0.143969 1.560910 0.000007 22 H 1.389764 -1.202919 4.012025 0.101913 1.034832 0.80060483E+01 0.78557514E+02 1.687266 1.648830 -0.807974 2.481132 0.997757 3.569675 9.968269 0.490198 1.273399 -0.710301 0.022235 0.016712 -0.003429 0.028026 0.003254 -0.003858 0.005198 0.003027 -0.010517 -0.009190 0.003781 0.005408 1.699170 2.114492 0.313518 0.028333 1.486128 0.003790 1.496891 -0.000006 23 H 3.194784 9.726741 4.596212 0.102553 1.026317 0.81683108E+01 0.81423401E+02 1.735836 1.709470 -1.157101 2.305729 0.995166 3.905211 11.384403 0.458002 1.341597 -0.693600 -0.001391 -0.026686 0.018210 0.032337 -0.007258 -0.003040 -0.007373 -0.008455 -0.004677 -0.011928 0.000554 0.011374 1.740482 1.513652 -0.137822 0.123206 2.006936 -0.227727 1.700858 -0.000001 24 H 7.814321 -1.295163 5.013326 0.140474 0.909129 0.69097995E+01 0.66186175E+02 1.621550 1.589923 -0.991691 2.408679 0.996799 3.603680 10.364205 0.466108 1.371886 -0.688388 -0.020880 -0.021293 -0.003479 0.030024 0.006036 -0.001071 -0.003103 0.013062 0.001031 -0.009703 0.000452 0.009250 1.634498 2.003072 0.292589 -0.039754 1.489543 0.083910 1.410878 0.000003 25 H -0.551884 0.032297 4.516654 0.124592 1.105886 0.88576449E+01 0.87875499E+02 1.674445 1.664303 -0.921123 2.429319 0.998528 3.372128 9.037521 0.526476 1.172675 -0.735502 0.004832 0.020238 -0.014541 0.025385 0.001096 -0.001671 -0.003059 -0.012783 -0.006692 -0.006019 -0.002537 0.008556 1.659995 1.396297 -0.074647 0.004907 1.879604 -0.193867 1.704085 -0.000011 26 H 0.812725 -0.387256 1.821891 0.145733 1.050256 0.79880758E+01 0.77950442E+02 1.682493 1.631874 -0.829131 2.489711 0.999218 3.326085 9.113975 0.502074 1.250150 -0.717120 0.016374 0.002386 0.004155 0.017060 0.003606 0.000835 -0.002364 0.006284 -0.010814 -0.005811 -0.000779 0.006590 1.691775 1.993842 0.350633 -0.090097 1.596557 -0.136456 1.484926 0.000007 27 H 2.174705 11.151610 0.920606 0.141433 0.987469 0.72865031E+01 0.70638164E+02 1.705258 1.624643 -1.098992 2.355278 0.996854 3.653946 10.528847 0.465112 1.358401 -0.690957 -0.004930 -0.013606 -0.012435 0.019080 -0.002073 0.003633 0.002883 -0.009383 0.018390 -0.009336 0.001406 0.007929 1.740346 1.428403 0.101413 0.227390 1.459861 0.133650 2.332774 -0.000001 28 H 8.369117 -0.214955 2.171949 0.144414 1.078728 0.85388968E+01 0.84381450E+02 1.685283 1.665935 -0.901664 2.452748 0.998831 3.338494 9.083941 0.508528 1.218837 -0.724631 -0.014518 0.002646 0.011721 0.018845 -0.004034 -0.004685 -0.000865 0.005215 -0.005488 -0.006458 -0.000895 0.007353 1.669629 1.660524 -0.280783 -0.173432 1.717437 0.069460 1.630925 0.000004 29 H 2.979984 -3.276900 10.684716 0.087246 1.252444 0.93400537E+01 0.94406836E+02 1.852636 1.736306 -0.988361 2.392733 0.998117 3.549925 9.774225 0.500631 1.210415 -0.725768 -0.003140 0.024367 0.037860 0.045133 -0.006908 0.005188 0.001852 -0.002558 0.044651 -0.015360 -0.000622 0.015982 1.883499 1.533856 -0.096610 -0.052942 2.043230 0.503594 2.073412 0.000007 30 H 6.659317 7.049049 10.715403 0.124735 1.019329 0.74143350E+01 0.72132608E+02 1.735112 1.639876 -1.046892 2.388373 0.996463 3.600702 10.366573 0.462877 1.360132 -0.691292 0.011912 -0.012047 0.030233 0.034657 -0.008291 0.003696 0.002395 -0.008383 0.034896 -0.015813 0.003473 0.012339 1.771485 1.639252 -0.194487 0.368380 1.659714 -0.278950 2.015490 0.000004 31 H 5.873829 6.619497 6.838627 0.121437 1.010404 0.74764771E+01 0.73060784E+02 1.729630 1.649282 -1.277892 2.272483 0.994499 3.757881 10.926783 0.459404 1.364345 -0.689135 0.007776 -0.015296 -0.029965 0.034530 -0.004544 0.003156 0.004643 -0.013507 0.013098 -0.011578 0.002394 0.009185 1.749905 1.488852 -0.161988 -0.027428 1.645096 0.259025 2.115765 -0.000001 32 H 4.598451 8.529374 6.932961 0.090742 1.031668 0.73541957E+01 0.71330200E+02 1.736532 1.621225 -1.007929 2.389303 0.997092 3.712935 10.638432 0.471178 1.340240 -0.694541 -0.017908 0.016970 -0.039030 0.046174 -0.006799 0.004817 0.000248 -0.000962 0.040836 -0.014127 -0.000619 0.014746 1.788891 1.645591 -0.223453 0.402588 1.625054 -0.287629 2.096029 -0.000001 33 H -0.279992 3.249535 10.604021 0.093412 1.043431 0.75124636E+01 0.72843920E+02 1.718395 1.616137 -0.907657 2.441282 0.998263 3.563852 10.024182 0.484496 1.303783 -0.703285 0.013907 -0.018718 0.040929 0.047106 -0.005537 0.003463 0.000364 -0.008814 0.045823 -0.015069 -0.000643 0.015712 1.758797 1.559461 -0.228568 0.305944 1.667500 -0.348790 2.049430 -0.000003 34 H 7.573755 5.169992 10.735861 0.123833 0.951392 0.68674579E+01 0.66068878E+02 1.692173 1.603130 -1.355782 2.233879 0.993774 3.849632 11.312061 0.453662 1.403372 -0.680461 -0.008839 0.010392 0.030498 0.033411 -0.009076 0.002076 0.001182 -0.007380 0.009740 -0.011798 0.003617 0.008181 1.722260 1.421376 -0.123238 -0.089169 1.610301 0.267114 2.135104 -0.000000 35 H 7.057022 4.981165 6.739747 0.131046 1.033557 0.75652759E+01 0.73582476E+02 1.715349 1.629628 -1.114992 2.358180 0.996189 3.513722 9.941556 0.478380 1.316386 -0.700663 -0.012784 0.011734 -0.032331 0.036694 -0.006192 0.003973 0.004362 -0.005165 0.024712 -0.012425 0.002348 0.010077 1.747470 1.575303 -0.223262 0.248358 1.689947 -0.331866 1.977159 -0.000004 36 H 8.320488 3.044945 6.740884 0.092679 1.229062 0.92034801E+01 0.92710085E+02 1.833229 1.726993 -0.989861 2.399820 0.997665 3.514132 9.667944 0.500346 1.215236 -0.724847 0.006902 -0.021477 -0.043028 0.048583 -0.010043 0.003904 0.001644 0.001807 0.054221 -0.019516 0.000872 0.018644 1.864566 1.551963 -0.089676 -0.164285 1.981314 0.415234 2.060421 -0.000008 37 H 4.207482 1.555326 6.113508 0.084390 1.200416 0.98130363E+01 0.99147003E+02 1.715420 1.708368 -0.792493 2.473704 0.998440 3.472647 9.169255 0.543550 1.115297 -0.750283 0.000021 0.025489 -0.025950 0.036374 0.000092 0.000471 -0.002914 -0.005313 0.006079 -0.003736 -0.001028 0.004764 1.700948 1.495068 -0.084043 0.076833 1.850233 -0.233823 1.757543 0.000003 38 H 5.229698 -1.032976 6.842037 0.108145 1.028041 0.84176982E+01 0.84071880E+02 1.707947 1.713843 -0.984899 2.394092 0.996772 3.729067 10.684777 0.468672 1.308519 -0.701850 -0.001028 -0.021503 0.022279 0.030980 0.000550 0.007812 -0.005185 -0.009845 0.006477 -0.011430 0.001479 0.009952 1.692902 1.526300 -0.116904 0.099454 1.752567 -0.194060 1.799839 -0.000001 39 H 5.860428 -0.108802 5.696394 0.103316 1.073933 0.83038499E+01 0.81848823E+02 1.703379 1.659084 -0.669978 2.544249 0.999205 3.494085 9.633123 0.499902 1.243049 -0.717899 0.022827 0.010456 -0.015889 0.029713 0.005261 -0.003404 0.000044 0.003886 0.007510 -0.007290 0.000837 0.006453 1.717704 2.134593 0.117808 -0.343429 1.445209 0.045968 1.573310 -0.000002 40 H 3.802873 -0.282930 4.474601 0.124122 1.161126 0.94116554E+01 0.94713772E+02 1.727096 1.713499 -0.970988 2.406378 0.998130 3.406075 9.166983 0.520267 1.169857 -0.736605 0.000911 0.019903 -0.015116 0.025009 -0.000651 0.000661 -0.005081 -0.006908 0.004661 -0.004308 -0.002994 0.007302 1.711883 1.546869 -0.108391 0.153499 1.763616 -0.206348 1.825164 0.000006 41 H 3.250446 -1.283576 5.594104 0.142607 0.908041 0.68973406E+01 0.66352814E+02 1.649612 1.611174 -1.197591 2.317158 0.993975 3.700160 10.832174 0.451122 1.411349 -0.680272 -0.019536 -0.007533 0.021359 0.029910 0.003723 -0.003935 -0.001245 -0.000803 -0.017260 -0.007338 -0.000268 0.007606 1.667815 2.010736 0.173285 -0.289913 1.405294 -0.001873 1.587414 -0.000005 42 H 5.041508 2.293527 8.208171 0.143243 0.939047 0.68568624E+01 0.65397659E+02 1.648017 1.575448 -0.991481 2.411477 0.997366 3.520754 10.026013 0.473102 1.357420 -0.691854 -0.011473 0.011618 0.005996 0.017394 -0.005046 -0.000164 0.003164 0.001280 0.003467 -0.006388 0.000683 0.005705 1.683996 1.522420 -0.287416 -0.166755 2.049287 0.393250 1.480282 -0.000004 43 H 5.660846 0.844357 8.484353 0.155207 0.824055 0.61279229E+01 0.57275008E+02 1.555142 1.526558 -1.092156 2.376839 0.996058 3.532628 10.217938 0.459526 1.426082 -0.678014 0.003823 -0.016301 0.010242 0.019627 0.000678 0.001105 -0.003049 -0.005111 0.001953 -0.003712 -0.000880 0.004592 1.554377 1.373279 -0.139902 0.184557 1.600024 -0.324794 1.689826 -0.000002 44 H 6.243878 1.750596 7.301204 0.151570 1.010303 0.75861152E+01 0.73873939E+02 1.698781 1.633473 -1.132890 2.348426 0.996278 3.522642 9.989568 0.476868 1.318973 -0.699959 0.013997 -0.001227 -0.011810 0.018355 0.001376 -0.000502 -0.002892 0.008881 0.020369 -0.008552 0.001121 0.007431 1.725233 2.139621 0.312861 -0.306252 1.554615 -0.050931 1.481463 -0.000004 45 H 5.965812 -1.463577 9.759563 0.102115 0.991467 0.77019783E+01 0.74699676E+02 1.627030 1.606640 -0.638003 2.559604 0.999290 3.498103 9.649915 0.502486 1.256799 -0.714029 -0.033054 -0.011675 -0.020810 0.040767 -0.000096 0.005667 0.002638 0.001650 0.004264 -0.005782 -0.001135 0.006917 1.631593 1.683713 0.060323 0.325196 1.473337 0.072430 1.737728 -0.000002 46 H 7.717727 4.170406 0.388700 0.101912 1.034858 0.80063446E+01 0.78561474E+02 1.687324 1.648884 -0.808010 2.481117 0.997756 3.569759 9.968705 0.490178 1.273436 -0.710293 -0.022233 -0.009443 0.014209 0.028025 0.004794 -0.001573 0.002437 0.009858 0.009977 -0.009189 0.003781 0.005408 1.699230 2.114578 0.091262 -0.301293 1.492791 0.006467 1.490320 0.000005 47 H 5.912687 0.615011 10.740407 0.102552 1.026338 0.81685018E+01 0.81425637E+02 1.735844 1.709477 -1.157184 2.305686 0.995164 3.905244 11.384457 0.458007 1.341577 -0.693603 0.001390 0.026886 -0.017913 0.032337 0.000096 0.007869 -0.007583 -0.007936 -0.003122 -0.011928 0.000553 0.011375 1.740491 1.513657 -0.165886 0.081590 1.902154 -0.270102 1.805661 -0.000005 48 H 1.293168 5.133276 0.678521 0.140479 0.909121 0.69097180E+01 0.66185168E+02 1.621537 1.589911 -0.991661 2.408693 0.996799 3.603650 10.364085 0.466111 1.371882 -0.688389 0.020879 0.004755 -0.021044 0.030023 0.003256 -0.005194 0.000218 0.004849 -0.023610 -0.009703 0.000452 0.009250 1.634485 2.003055 0.146531 -0.256346 1.363603 0.032991 1.536797 -0.000003 49 H 9.659371 4.175219 1.723011 0.124581 1.105868 0.88574543E+01 0.87873110E+02 1.674426 1.664285 -0.921035 2.429361 0.998529 3.372113 9.037447 0.526479 1.172675 -0.735502 -0.004832 -0.021069 0.013319 0.025390 0.001961 -0.000391 -0.005577 -0.006538 0.012028 -0.006017 -0.002532 0.008549 1.659976 1.396284 -0.032530 0.067363 1.863468 -0.200376 1.720178 -0.000008 50 H 8.294771 1.834213 0.323917 0.145743 1.050292 0.79884054E+01 0.77954256E+02 1.682506 1.631886 -0.829113 2.489717 0.999218 3.326131 9.114057 0.502083 1.250117 -0.717127 -0.016372 0.002959 0.003771 0.017060 0.000578 -0.003656 -0.002486 0.006589 -0.009900 -0.005811 -0.000780 0.006591 1.691789 1.993861 0.214966 -0.291296 1.595467 -0.136904 1.486039 -0.000001 51 H 6.932772 -3.326704 10.683579 0.141437 0.987464 0.72864678E+01 0.70637787E+02 1.705259 1.624643 -1.098998 2.355278 0.996854 3.653940 10.528852 0.465110 1.358408 -0.690955 0.004931 -0.006429 -0.017275 0.019080 -0.004146 0.000559 0.003638 -0.011253 0.012790 -0.009337 0.001407 0.007930 1.740346 1.428404 -0.172796 -0.179256 2.117226 0.399445 1.675408 0.000002 52 H 0.738378 2.094159 0.614874 0.144409 1.078734 0.85389620E+01 0.84382266E+02 1.685293 1.665945 -0.901678 2.452745 0.998831 3.338494 9.083954 0.508525 1.218842 -0.724630 0.014519 0.009873 0.006847 0.018846 0.002831 0.005496 -0.000669 0.004730 -0.006940 -0.006457 -0.000895 0.007352 1.669638 1.660533 0.055535 0.325323 1.594813 0.019876 1.753569 0.000000 53 C 6.062626 10.575761 0.201170 0.096487 25.119296 0.32028264E+03 0.69969164E+04 7.487638 6.004973 0.285207 2.110492 0.999849 25.704998 71.933717 0.664068 0.422202 -1.057373 0.008920 -0.048836 -0.016105 0.052190 0.030927 -0.020647 0.009416 0.001832 -0.007410 -0.041448 0.006997 0.034451 8.236529 6.564833 -2.259564 2.623215 7.947920 -0.872128 10.196834 0.000015 54 C 2.851138 6.432062 10.513097 -0.187046 31.768266 0.44598854E+03 0.10578395E+05 8.753829 7.088127 0.158912 2.030144 0.999354 29.636342 86.271353 0.611279 0.422445 -1.057768 0.008660 -0.005489 -0.003199 0.010740 0.000207 -0.015886 -0.012529 -0.021259 -0.066559 -0.032650 0.006730 0.025920 9.647413 7.750197 -2.211504 3.526940 9.084345 -0.856860 12.107697 0.000004 55 C 2.691293 5.663067 9.416325 0.107349 31.995686 0.39468732E+03 0.90606866E+04 8.952531 6.754259 -0.118422 1.982221 0.999554 26.225845 74.588293 0.615552 0.433444 -1.053223 0.000391 -0.002178 0.003402 0.004059 0.006559 0.004841 -0.004302 -0.011466 -0.008527 -0.011696 0.001234 0.010462 10.607570 8.929386 -3.113747 5.121512 9.779189 -1.930611 13.114134 0.000003 56 C 3.319322 4.448317 9.440193 -0.183153 33.207095 0.46523816E+03 0.11171119E+05 9.104957 7.296936 -0.010927 1.974817 0.998453 30.078970 88.588281 0.594357 0.429178 -1.051808 -0.014749 -0.000821 0.015316 0.021279 0.028636 -0.012185 0.008948 -0.000052 0.036841 -0.039127 0.015898 0.023229 10.212375 8.729066 -3.215642 3.949475 11.044758 -1.303735 10.863300 -0.000005 57 C 4.073154 4.073508 10.527872 0.100297 25.693657 0.33944958E+03 0.75456354E+04 7.739681 6.278026 0.181346 2.081967 0.999326 26.058373 74.246463 0.632825 0.435414 -1.046275 -0.020371 0.033704 0.036591 0.053757 0.015794 -0.025798 -0.011124 0.002450 -0.088386 -0.041388 0.000531 0.040857 8.521773 6.943967 -2.140282 2.866415 8.590962 -0.195708 10.030389 0.000006 58 C 0.634923 7.731761 7.022749 0.112704 24.938698 0.32718651E+03 0.71930126E+04 7.521163 6.119689 0.293085 2.121191 0.999697 25.603407 72.106990 0.649077 0.429235 -1.051981 0.014968 -0.034558 -0.030386 0.048390 0.011592 -0.032833 -0.004634 0.007276 -0.067775 -0.041714 0.002834 0.038880 8.281297 6.509886 -1.495737 3.102988 8.362077 -0.323082 9.971927 -0.000009 59 C 1.379387 7.380708 8.127476 -0.185621 33.939427 0.47876451E+03 0.11570717E+05 9.231092 7.408961 -0.006210 1.975300 0.998375 30.194575 89.020103 0.589446 0.429956 -1.052045 0.009336 0.004135 -0.016522 0.019422 0.016936 -0.009097 0.007075 -0.000681 0.011465 -0.023632 0.008377 0.015256 10.362970 8.326984 -2.470274 4.105683 11.309050 -1.294499 11.452875 0.000001 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7.710204 2.488933 -0.525459 34.227631 0.58350414E+03 0.14322628E+05 8.329852 7.507409 0.290991 2.139663 0.998223 27.681858 73.616763 0.688906 0.362216 -1.136027 0.007157 -0.002022 0.013068 0.015036 0.000362 -0.054821 0.000173 -0.085202 0.040788 -0.081128 0.035804 0.045324 8.721813 8.584260 2.637882 -1.046229 8.766639 -2.754494 8.814540 -0.000548 102 O 6.830158 6.569492 4.265021 -0.541176 34.386080 0.54443239E+03 0.13123128E+05 8.335196 7.189957 0.482822 2.195073 0.998821 27.721586 72.858414 0.713630 0.356074 -1.141842 0.009650 0.025425 -0.015316 0.031211 -0.037213 0.029333 0.040970 0.065100 -0.000984 -0.080165 0.027295 0.052870 9.110596 11.975061 0.801303 3.666523 5.581535 -0.676779 9.775191 0.000564 103 O 1.956681 -0.926722 10.616068 -0.553619 35.262664 0.54911054E+03 0.13254955E+05 8.483212 7.203341 0.470703 2.188511 0.999041 27.834354 73.040334 0.716058 0.354356 -1.144023 -0.009142 0.010411 -0.025560 0.029073 0.028609 -0.039994 0.065081 -0.012059 -0.073014 -0.095360 0.029959 0.065401 9.388788 6.016733 0.167462 0.753554 12.794564 4.780242 9.355065 -0.000599 104 O 1.492303 1.244872 10.385121 -0.531124 34.142352 0.58743344E+03 0.14435673E+05 8.312872 7.534816 0.255911 2.133664 0.996828 27.612415 73.347849 0.687717 0.362425 -1.136462 -0.000725 -0.016868 -0.012856 0.021221 -0.015690 0.003034 -0.056346 0.089891 0.021432 -0.084631 0.031504 0.053127 8.604997 7.431086 -1.561243 2.682511 8.511761 -1.731737 9.872143 0.000538 105 O 9.478916 9.543256 1.798478 -0.525351 36.215133 0.57532623E+03 0.14056899E+05 8.673584 7.435355 0.326512 2.155811 0.997594 27.507978 72.727719 0.695681 0.360347 -1.138731 -0.002327 -0.012928 0.019300 0.023346 -0.019589 0.027991 0.044742 0.040835 -0.032728 -0.069541 0.027829 0.041712 9.517558 11.724668 1.976433 3.483517 5.982035 -0.143032 10.845971 -0.000579 106 O 10.066987 8.766902 3.811651 -0.527368 37.181137 0.62511491E+03 0.15611762E+05 8.852259 7.801403 0.144511 2.091806 0.997148 27.951632 74.999319 0.671734 0.365104 -1.133684 -0.003680 0.000527 -0.009467 0.010171 -0.006084 -0.048826 -0.008356 -0.082839 0.027973 -0.075316 0.033512 0.041804 9.451106 9.123233 2.872429 -1.241875 9.099951 -3.141177 10.130133 0.000550 107 O 0.702166 -1.548483 6.943304 -0.533171 34.866815 0.59573661E+03 0.14676992E+05 8.428243 7.579941 0.285208 2.145682 0.996478 27.545116 73.031370 0.687408 0.361667 -1.138156 -0.004449 0.009140 0.009236 0.013735 -0.006901 0.014278 -0.059376 0.061553 -0.006946 -0.077006 0.021748 0.055258 8.814427 7.841660 -2.104712 2.617003 8.548191 -1.391912 10.053428 -0.000503 108 O -0.138130 0.522304 6.882839 -0.535605 35.835743 0.54257851E+03 0.13065905E+05 8.597949 7.187786 0.402125 2.175843 0.998401 27.486073 72.179746 0.712312 0.357075 -1.141162 0.011227 -0.008224 0.022851 0.026755 0.037835 -0.044279 0.053674 -0.005550 -0.072355 -0.094266 0.039890 0.054376 9.576648 6.414197 -1.072407 0.044607 12.429456 5.093620 9.886293 0.000549 109 O 3.027270 -0.582718 8.080991 -0.525429 34.226949 0.58349026E+03 0.14322217E+05 8.329783 7.507351 0.290898 2.139641 0.998221 27.681461 73.615779 0.688904 0.362219 -1.136023 -0.007183 0.012872 0.003024 0.015047 0.050963 0.020203 -0.007597 -0.065972 0.098387 -0.081119 0.035800 0.045319 8.721738 8.584210 1.958732 -2.053354 10.722165 -1.963750 6.858839 0.000530 110 O 2.277319 1.491464 7.689222 -0.541144 34.385133 0.54441436E+03 0.13122564E+05 8.334964 7.189771 0.482891 2.195103 0.998821 27.721353 72.857077 0.713650 0.356067 -1.141849 -0.009687 -0.023720 0.017845 0.031224 -0.041146 0.023496 0.040604 0.066033 0.001777 -0.080171 0.027298 0.052873 9.110330 11.974701 -3.098709 -2.117188 9.656033 0.970749 5.700254 -0.000437 111 O 7.150792 10.189387 3.120287 -0.553655 35.262863 0.54911444E+03 0.13255048E+05 8.483167 7.203301 0.470723 2.188508 0.999041 27.834710 73.040820 0.716071 0.354349 -1.144031 0.009134 -0.027580 0.000069 0.029053 0.047820 -0.011522 0.031996 0.069768 0.172372 -0.095377 0.029981 0.065396 9.388742 6.016702 -0.635828 -0.437730 6.515870 2.241562 15.633652 -0.000374 112 O 7.615167 9.161257 5.046968 -0.531157 34.143081 0.58744996E+03 0.14436199E+05 8.313061 7.534980 0.255916 2.133659 0.996828 27.612632 73.349031 0.687701 0.362430 -1.136457 0.000723 -0.005594 -0.020465 0.021228 -0.008696 0.013401 -0.021156 0.002889 -0.239573 -0.084624 0.031501 0.053123 8.605199 7.431259 -3.072233 0.441866 10.884885 -0.772320 7.499453 0.000316 113 O -0.371438 -1.909949 9.521570 -0.525315 36.214085 0.57530586E+03 0.14056283E+05 8.673443 7.435242 0.326431 2.155794 0.997594 27.507432 72.726078 0.695683 0.360348 -1.138730 0.002349 0.022741 -0.004763 0.023353 -0.033280 0.007645 0.033572 0.068471 0.050097 -0.069531 0.027809 0.041722 9.517397 11.724497 -2.488595 -3.138053 10.261736 1.587431 6.565957 0.000454 114 O -0.959512 0.247451 9.556462 -0.527327 37.179920 0.62508908E+03 0.15610928E+05 8.851985 7.801173 0.144509 2.091815 0.997147 27.951196 74.997280 0.671754 0.365098 -1.133691 0.003683 -0.008972 -0.003059 0.010169 0.042985 0.023948 -0.015543 -0.065084 0.081273 -0.075322 0.033513 0.041809 9.450802 9.122949 2.227965 -2.197375 12.168207 -1.900355 7.061249 -0.000520 115 O 8.405318 7.017487 1.167124 -0.533215 34.868538 0.59577434E+03 0.14678157E+05 8.428526 7.580186 0.285134 2.145651 0.996475 27.545883 73.034037 0.687396 0.361667 -1.138156 0.004450 0.005130 0.011921 0.013719 -0.015815 0.001048 -0.033219 -0.003168 -0.201170 -0.077022 0.021765 0.055257 8.814732 7.841925 -3.215261 0.970305 10.809728 -0.477662 7.792544 -0.000332 116 O 9.245611 6.185196 3.064255 -0.535633 35.836271 0.54258795E+03 0.13066206E+05 8.598114 7.187910 0.402068 2.175824 0.998403 27.486098 72.180312 0.712296 0.357081 -1.141156 -0.011225 0.024268 0.000936 0.026755 0.055221 -0.018481 0.025059 0.065211 0.139972 -0.094249 0.039879 0.054370 9.576848 6.414309 -0.443357 0.977511 6.703508 2.778445 15.612727 0.000328 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000609 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 5294 The rms potential error without charges in kcal/mol is= 2.09142 The rms potential error with partial charges in kcal/mol is= 0.30270 The RRMSE value at monopole order= 0.14474 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.30524 The RRMSE value at monopole order with cloud penetration is= 0.14595 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23095 The RRMSE value at dipole order= 0.11043 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22122 The RRMSE value at dipole order with cloud penetration= 0.10577 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.